MMsINC Database Search


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MMsINC code: MMs02002284

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂S

SMILES:

Clc1cc(NC(=O)CSc2nccn2-c2cc(ccc2)C)c(OC)cc1

InChI:

InChI=1/C19H18ClN3O2S/c1-13-4-3-5-15(10-13)23-9-8-21-19(23)26-12-18(24)22-16-11-14(20)6-7-17(16)25-2/h3-11H,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.748 kcal/mol

Physical Properties
Molecular Weight: 387.891 g/mol	logS: -6.58513	SlogP: 4.57352	Reactive groups: 0

Topological Properties
Globularity: 0.0466293	Sterimol/B1: 2.43623	Sterimol/B2: 5.19027	Sterimol/B3: 5.2871
Sterimol/B4: 7.02561	Sterimol/L: 18.2082

Surface and Volume Properties
Accessible surface: 661.294	Positive charged surface: 399.305	Negative charged surface: 261.989	Volume: 350.25
Hydrophobic surface: 561.102	Hydrophilic surface: 100.192

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.